MMsINC Database Search


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MMsINC code: MMs03924731

Type: Neutral
Formula: C₂₂H₁₆N₂O₂

SMILES:

Oc1ccc2c(cccc2)c1\C=N\N=C/c1c2cc(O)ccc2ccc1

InChI:

InChI=1/C22H16N2O2/c25-18-10-8-16-5-3-6-17(20(16)12-18)13-23-24-14-21-19-7-2-1-4-15(19)9-11-22(21)26/h1-14,25-26H/b23-13-,24-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.948 kcal/mol

Physical Properties
Molecular Weight: 340.382 g/mol	logS: -6.52476	SlogP: 4.8572	Reactive groups: 0

Topological Properties
Globularity: 0.019324	Sterimol/B1: 3.07474	Sterimol/B2: 3.12689	Sterimol/B3: 3.66404
Sterimol/B4: 5.19708	Sterimol/L: 18.1612

Surface and Volume Properties
Accessible surface: 576.997	Positive charged surface: 320.122	Negative charged surface: 234.866	Volume: 327.75
Hydrophobic surface: 458.358	Hydrophilic surface: 118.639

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.